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Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader Comparisons.

Viet-Khoa Tran-NguyenPedro J Ballester
Published in: Journal of chemical information and modeling (2023)
We discuss how data unbiasing and simple methods such as protein-ligand Interaction FingerPrint (IFP) can overestimate virtual screening performance. We also show that IFP is strongly outperformed by target-specific machine-learning scoring functions, which were not considered in a recent report concluding that simple methods were better than machine-learning scoring functions at virtual screening.
Keyphrases
  • machine learning
  • big data
  • artificial intelligence
  • electronic health record
  • small molecule
  • protein protein
  • quality control